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Compound Detail

CHEMBL2338351

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CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338351
Phase Preclinical
Structure Type MOL
InChI Key DIKKTLPJDURHSW-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.93
ALogP
4
HBA
1
HBD
38.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O
MW 446.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 7 meas. best 7.8
Ki 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 9.1 9.1 0.8 1
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.9 12.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.8 7.8 15.8 1
P2X purinoceptor 7
CHEMBL2496
 IC50 7.8 7.8 15.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.7 7.7 19.9 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.7 7.2667 19.9 3
P2X purinoceptor 7
CHEMBL5183
 IC50 7.1 7.1 79.4 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.54 6.54 290.0 1
Unchecked
CHEMBL612545
 IC50 6.04 6.04 910.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 200.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 0.7943 nM 9.1 Antagonist activity at rat P2X7 receptor by radioligand binding assay 24900687
P2X purinoceptor 7 Ki = 12.59 nM 7.9 Displacement of [3H]-A804598 from human recombinant P2X7 receptor expressed in h... 24900687
P2X purinoceptor 7 IC50 = 15.85 nM 7.8 Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced C... 24900687
Sodium-dependent serotonin transporter Ki = 15.85 nM 7.8 Displacement of [3H]-Citalopram from human SERT expressed in human HEK293 cells ... 24900687
P2X purinoceptor 7 IC50 = 19.95 nM 7.7 Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1... 24900687
Sodium-dependent serotonin transporter Ki = 19.95 nM 7.7 Displacement of [3H]-Citalopram from SERT in rat brain after 60 mins by scintill... 24900687
P2X purinoceptor 7 IC50 = 39.81 nM 7.4 Antagonist activity at P2X7 receptor in human PBMC assessed as inhibition of BzA... 24900687
P2X purinoceptor 7 IC50 = 79.43 nM 7.1 Antagonist activity at mouse P2X7 receptor assessed as inhibition of ATP-induced... 24900687
P2X purinoceptor 7 IC50 = 199.53 nM 6.7 Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition... 24900687
Sodium-dependent dopamine transporter IC50 = 290.0 nM 6.54 Inhibition of human dopamine transporter 24900687
Unchecked IC50 = 910.0 nM 6.04 Inhibition of rat nACHR 24900687

Literature References

PubMed DOI Target Context # Activities
24900687 10.1021/ml400040v P2X purinoceptor 7 7
24900687 10.1021/ml400040v Rattus norvegicus 3
33822617 10.1021/acs.jmedchem.0c02249 ADMET 3
24900687 10.1021/ml400040v No relevant target 2
24900687 10.1021/ml400040v Caco-2 2
24900687 10.1021/ml400040v Plasma 2
24900687 10.1021/ml400040v Liver microsomes 2
24900687 10.1021/ml400040v Unchecked 2
24900687 10.1021/ml400040v Sodium-dependent dopamine transporter 2
24900687 10.1021/ml400040v Sodium-dependent serotonin transporter 2
24900687 10.1021/ml400040v Brain 1
24900687 10.1021/ml400040v Liver 1
24900687 10.1021/ml400040v Substance-K receptor 1

Data from ChEMBL 36 via Core Engine